chempirical

1,1′-Sulfonylbis[3-nitrobenzene]

C12H8N2O6SCAS 1228-53-1308.26 g/mol

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ON+O−SOON+OO−
NitroSulfone

Properties

Molecular formula
C12H8N2O6S
Molar mass
308.26 g/mol
Exact mass
308.0103 Da
Melting point
197 °C
Boiling point
200–201 °C
logP
2.34Crippen estimate
Polar surface area
120.4 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
4

Identifiers

CAS number
1228-53-1
SMILES
O=[N+]([O-])c1cccc(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1
InChIKey
AKAXCFAQCKRJOT-UHFFFAOYSA-N
InChI
InChI=1S/C12H8N2O6S/c15-13(16)9-3-1-5-11(7-9)21(19,20)12-6-2-4-10(8-12)14(17)18/h1-8H

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Names and synonyms

8 names
  • Benzene, 1,1′-sulfonylbis[3-nitro-
  • Sulfone, bis(m-nitrophenyl)
  • Bis(3-nitrophenyl) sulfone
  • Bis(m-nitrophenyl) sulfone
  • 3,3′-Dinitrodiphenyl sulfone
  • NSC 20608
  • 1-Nitro-3-(3-nitrophenyl)sulfonylbenzene
  • 3,3′-Sulfonylbis(nitrobenzene)

Work with 1,1′-Sulfonylbis[3-nitrobenzene]

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Nitrobenzenesulfonyl chloride121-51-768 % similar 3-Nitrobenzenesulfonamide121-52-868 % similar 3-Nitrobenzenesulfonic acid98-47-568 % similar Nitrol S127-68-466 % similar 1,3-Dinitrobenzene99-65-064 % similar 1-Fluoro-3-nitrobenzene402-67-555 % similar (S)-Glycidyl 3-nitrobenzenesulfonate115314-14-253 % similar (R)-Glycidyl 3-nitrobenzenesulfonate115314-17-553 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook